Theoretical insights into photocatalytic CO2 reduction on Palladium phthalocyanine

Abstract

Photocatalytic CO2 reduction reaction (CO2RR) has attracted wide attention. In this paper, CO2RR on Palladium phthalocyanine (PdPC) was investigated by density functional theory (DFT) calculations. HOMO and LUMO patterns of PdPC suggest that Pd atom is equivalent to a bridge to accelerate transfer of electrons. According to calculated results, it is found that C atom of CO2 prefers to adsorb on Pd atom. The pathway of C1 pieces is CO2 → COOH → CO → COH → HCHO → CH3O → CH3OH → CH3 → CH4, where CO, HCHO, and CH3OH can be intermediates or byproducts. Therefore, it provides a theoretical basis for photocatalytic selectivity CO2 reduction.